ChemSpider 2D Image | (10xi,17beta)-3-Oxo-5,10-epoxyestran-17-yl acetate | C20H28O4

(10ξ,17β)-3-Oxo-5,10-epoxyestran-17-yl acetate

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID115278

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(10ξ,17β)-3-Oxo-5,10-epoxyestran-17-yl acetate [ACD/IUPAC Name]
(10ξ,17β)-3-Oxo-5,10-epoxyestran-17-yl-acetat [German] [ACD/IUPAC Name]
Acétate de (10ξ,17β)-3-oxo-5,10-époxyestran-17-yle [French] [ACD/IUPAC Name]
Estran-3-one, 17-(acetyloxy)-5,10-epoxy-, (10ξ,17β)- [ACD/Index Name]
124831-98-7 [RN]
17-(Acetyloxy)-5,10-epoxyestran-3-one (5α,17β)-
17β-(Acetyloxy)-5α,10-epoxyestran-3-one
3-Keto-5,10-epoxy-nor-19-methylandrostane-17-acetate
Estran-3-one, 17-(acetyloxy)-5,10-epoxy-, (5α,17β)- [ACD/Index Name]
Keto-epoxy-Me-androstane acetate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 455.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 199.5±28.8 °C
Index of Refraction: 1.558
Molar Refractivity: 88.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.37
ACD/KOC (pH 5.5): 607.81
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.37
ACD/KOC (pH 7.4): 607.81
Polar Surface Area: 56 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 46.9±5.0 dyne/cm
Molar Volume: 273.3±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.47E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  110
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  600.89 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-010  atm-m3/mole
   Group Method:   2.23E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.778E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -7.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1289
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9372  (months      )
   Biowin4 (Primary Survey Model) :   3.1048  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6171
   Biowin6 (MITI Non-Linear Model):   0.2588
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7254
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 9.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.00231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5392 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  733.1
      Log Koc:  2.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.335E-002  L/mol-sec
  Ka Half-Life at pH 7:      16.452  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.974 (BCF = 9.412)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.78E+006  hours   (1.158E+005 days)
    Half-Life from Model Lake : 3.033E+007  hours   (1.264E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00275         5.64         1000       
   Water     19.8            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  0.0979          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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